Theoretical Magnetic Resonance Spectroscopy

Team Theoretische Magnetresonanzspektroskopie
Copyright:
— S.S. Köcher, P.P.M. Schleker, M.F. Graf, R.-A. Eichel, K. Reuter, J. Granwehr, C. Scheurer, Chemical Shift Reference Scale for Li Solid State NMR Derived by First-Principles DFT Calculations. Journal of Magnetic Resonance 297, 33 (2018), https://doi.org/10.1016/j.jmr.2018.10.003.

Energy storage and conversion systems contain various highly complex materials. Spectroscopic methods such as nuclear magnetic resonance or electron paramagnetic resonance spectroscopy offer powerful tools to study the structure and properties of those energy materials but are challenged by the rather complicated spectra, which are difficult or even impossible to interpret unambiguously.

By combining the simulation of spectroscopic parameters with materials modelling, simulation of dynamics as well as experiments, we facilitate the comprehensible analysis of complex spectra of state-of-the art spectroscopy. Based on the detailed interpretation of spectroscopic results and the subsequent development of a conceptual model of the material or system, new experiments are conceived and optimized by customization of the excitation pulses with theoretical algorithms. We delve into the structure-property relationship of energy materials to get a better understanding of their structure, interplay, and functionality.

Contact

Dr. Simone Swantje KöcherDepartment Head Theoretical Electrochemistry and Data ScienceBuilding 20.13a / Room 203+49 2461/61-1593
Last Modified: 17.02.2025